9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate

C25H22N2O4S — CID 170461156

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate
SMILESNS(=O)(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C25H22N2O4S/c26-32(29,30)19-14-12-18(13-15-19)7-5-6-16-27-25(28)31-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-15,24H,6,16-17H2,(H,27,28)(H2,26,29,30)
InChIKeyWSEBYXJKMBTCIF-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.61
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate (PubChem CID 170461156) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate
PubChem CID170461156
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate
SMILESNS(=O)(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C25H22N2O4S/c26-32(29,30)19-14-12-18(13-15-19)7-5-6-16-27-25(28)31-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-15,24H,6,16-17H2,(H,27,28)(H2,26,29,30)
InChIKeyWSEBYXJKMBTCIF-UHFFFAOYSA-N
XLogP3.61
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460584
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461580
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate
CID 170461728
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate (CID 170461156) is 9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate is NS(=O)(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate?
The InChIKey is WSEBYXJKMBTCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c26-32(29,30)19-14-12-18(13-15-19)7-5-6-16-27-25(28)31-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-15,24H,6,16-17H2,(H,27,28)(H2,26,29,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate has a molecular weight of 446.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).